N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide

C25H31N5O4 — CID 54625008

About N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide

N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 54625008) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 54625008
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• SMILES: CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2
• InChI: InChI=1S/C25H31N5O4/c1-5-6-7-8-19-11-20-23(28-12-19)34-22(17(2)14-30(24(20)32)18(3)16-31)15-29(4)25(33)21-13-26-9-10-27-21/h9-13,17-18,22,31H,5-6,14-16H2,1-4H3/t17-,18-,22+/m1/s1
• InChIKey: VMXBHDDNTIKJBC-HMFYCAOWSA-N
• XLogP: 2.02
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (CID 54625008) is N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide?

The canonical SMILES for N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cnccn1)O2.

What is the InChIKey of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide?

The InChIKey is VMXBHDDNTIKJBC-HMFYCAOWSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-6-7-8-19-11-20-23(28-12-19)34-22(17(2)14-30(24(20)32)18(3)16-31)15-29(4)25(33)21-13-26-9-10-27-21/h9-13,17-18,22,31H,5-6,14-16H2,1-4H3/t17-,18-,22+/m1/s1.

What are the key properties of N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide?

N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).